Structure Database (LMSD)
Common Name
Xanthohumol
Systematic Name
Synonyms
3D model of Xanthohumol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ORXQGKIUCDPEAJ-YRNVUSSQSA-N
InChi (Click to copy)
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C(O)=C(C/C=C(\C)/C)C(O)=CC=1OC
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
METABOLOMICS ID
PubChem CID
Cayman ID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
2
Aromatic Rings
2
Rotatable Bonds
6
Van der Waals Molecular Volume
345.53
Topological Polar Surface Area
86.99
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.22
Molar Refractivity
100.93
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Updated at
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